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Mg4Te

Alexandria ALEX

Alex-ID: agm005410106 · Space group: I4/m (#87)

Basic Information

Formula
Mg4Te
Alex-ID
agm005410106
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
120.00
ų
Cell a
5.8235
Å
Cell b
5.8235
Å
Cell c
5.8235
Å
α angle
96.83
°
β angle
96.83
°
γ angle
139.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Te
Mg
4.00 · 80.0%
Te
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-10.1021
eV
Raw total energy
-10.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
2.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

MgTe Mg

Computed at

2023-03-17 17:25:44.783240

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005410106).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005410106
data_agm005410106
_cell_length_a     5.82350
_cell_length_b     5.82350
_cell_length_c     5.82350
_cell_angle_alpha  96.82775
_cell_angle_beta   96.82775
_cell_angle_gamma  139.66122
_cell_volume       119.99901
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.79666 0.40580 0.20246 1.00000
  Mg2 Mg 0.40580 0.20334 0.60914 1.00000
  Mg3 Mg 0.20334 0.59420 0.79754 1.00000
  Mg4 Mg 0.59420 0.79666 0.39086 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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